4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride

C8H17ClN2O — CID 67523406

IUPAC4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride
SMILESCN1C=C[NH+](CCCCO)C1.[Cl-]
InChIInChI=1S/C8H16N2O.ClH/c1-9-5-6-10(8-9)4-2-3-7-11;/h5-6,11H,2-4,7-8H2,1H3;1H
InChIKeyUHASONBLNDAGFB-UHFFFAOYSA-N
MW192.69 g/mol
LogP-3.98
Rot. Bonds4

About 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride

4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride (PubChem CID 67523406) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride.

Molecular Properties

Compound Name4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride
PubChem CID67523406
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Name4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride
SMILESCN1C=C[NH+](CCCCO)C1.[Cl-]
InChIInChI=1S/C8H16N2O.ClH/c1-9-5-6-10(8-9)4-2-3-7-11;/h5-6,11H,2-4,7-8H2,1H3;1H
InChIKeyUHASONBLNDAGFB-UHFFFAOYSA-N
XLogP-3.98
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 5-3.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride?
The IUPAC name of 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride (CID 67523406) is 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride.
What is the SMILES notation for 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride?
The canonical SMILES for 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride is CN1C=C[NH+](CCCCO)C1.[Cl-].
What is the InChIKey of 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride?
The InChIKey is UHASONBLNDAGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.ClH/c1-9-5-6-10(8-9)4-2-3-7-11;/h5-6,11H,2-4,7-8H2,1H3;1H.
What are the key properties of 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride?
4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride has a molecular weight of 192.69 g/mol, XLogP of -3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2-dihydroimidazol-1-ium-1-yl)butan-1-ol chloride is sourced from PubChem (CID 67523406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).